2-[(3-{[2-(piperidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 552110
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)NCCN1CCCCC1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C16H23N3O3/c20-15(21)12-18-14-6-4-5-13(11-14)16(22)17-7-10-19-8-2-1-3-9-19/h4-6,11,18H,1-3,7-10,12H2,(H,17,22)(H,20,21)
• InChIKey: WYTQQNRSWMJTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(piperidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[2-(piperidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[(2-piperidin-1-ylethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.0502079
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9215829
• LogD (pH = 7.4): -1.9041953
• Log P: -1.8697292
• 摩尔折射率: 86.4726 cm^3
• 极化性: 32.201756 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.32
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7